4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium

C13H29NO4S — CID 87200417

IUPAC4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium
SMILESCCOCCCCS(=O)(=O)[O-].CC[N+]1(C)CCCC1
InChIInChI=1S/C7H16N.C6H14O4S/c1-3-8(2)6-4-5-7-8;1-2-10-5-3-4-6-11(7,8)9/h3-7H2,1-2H3;2-6H2,1H3,(H,7,8,9)/q+1;/p-1
InChIKeyOJNVVDXRURCVQB-UHFFFAOYSA-M
MW295.44 g/mol
LogP1.60
Rot. Bonds7

About 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium

4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium (PubChem CID 87200417) has the molecular formula C13H29NO4S and a molecular weight of 295.44 g/mol. Its IUPAC name is 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium
PubChem CID87200417
Molecular FormulaC13H29NO4S
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC Name4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium
SMILESCCOCCCCS(=O)(=O)[O-].CC[N+]1(C)CCCC1
InChIInChI=1S/C7H16N.C6H14O4S/c1-3-8(2)6-4-5-7-8;1-2-10-5-3-4-6-11(7,8)9/h3-7H2,1-2H3;2-6H2,1H3,(H,7,8,9)/q+1;/p-1
InChIKeyOJNVVDXRURCVQB-UHFFFAOYSA-M
XLogP1.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium?
The IUPAC name of 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium (CID 87200417) is 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium?
The canonical SMILES for 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium is CCOCCCCS(=O)(=O)[O-].CC[N+]1(C)CCCC1.
What is the InChIKey of 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium?
The InChIKey is OJNVVDXRURCVQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C6H14O4S/c1-3-8(2)6-4-5-7-8;1-2-10-5-3-4-6-11(7,8)9/h3-7H2,1-2H3;2-6H2,1H3,(H,7,8,9)/q+1;/p-1.
What are the key properties of 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium?
4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium has a molecular weight of 295.44 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 87200417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).